2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide

C28H31NO4S — CID 175638222

IUPAC2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
SMILESCCOCc1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C)cc3)cc2c1C
InChIInChI=1S/C28H31NO4S/c1-4-32-20-28-22(3)26-18-25(14-15-27(26)33-28)34(30,31)29(17-16-23-8-6-5-7-9-23)19-24-12-10-21(2)11-13-24/h5-15,18H,4,16-17,19-20H2,1-3H3
InChIKeyCJNFVWXARZOUJJ-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.02
Rot. Bonds10

About 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide

2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide (PubChem CID 175638222) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
PubChem CID175638222
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
SMILESCCOCc1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C)cc3)cc2c1C
InChIInChI=1S/C28H31NO4S/c1-4-32-20-28-22(3)26-18-25(14-15-27(26)33-28)34(30,31)29(17-16-23-8-6-5-7-9-23)19-24-12-10-21(2)11-13-24/h5-15,18H,4,16-17,19-20H2,1-3H3
InChIKeyCJNFVWXARZOUJJ-UHFFFAOYSA-N
XLogP6.02
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
ethyl 3-methyl-5-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174691
3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174309
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
N-benzyl-5-(diethylsulfamoyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 15987906
5-[(2-chloro-6-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174713
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The IUPAC name of 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide (CID 175638222) is 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The canonical SMILES for 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide is CCOCc1oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C)cc3)cc2c1C.
What is the InChIKey of 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
The InChIKey is CJNFVWXARZOUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-4-32-20-28-22(3)26-18-25(14-15-27(26)33-28)34(30,31)29(17-16-23-8-6-5-7-9-23)19-24-12-10-21(2)11-13-24/h5-15,18H,4,16-17,19-20H2,1-3H3.
What are the key properties of 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide?
2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-3-methyl-N-[(4-methylphenyl)methyl]-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 175638222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).